期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 123, 期 30, 页码 18232-18239出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.9b04550
关键词
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资金
- National Natural Science Foundation of China [21373047]
- Graduate Innovation Program of Jiangsu Province [KYCX18_0080]
- Fundamental Research Funds for the Central Universities [2242018K41024]
- Priority Academic Program Development of Jiangsu Higher Education Institutions
Nickel(II) coordinated and protonated polyaniline (H-PANI-Ni) was prepared through cyclic voltammetry electropolymerization-protonation and then hydrothermal coordination processes. The dispersion-corrected density functional theory is adopted to investigate the electrical properties of H-PANI-Ni. The density of states calculation illustrates that H-PANI-Ni exhibits higher density of states at the Fermi level and higher conjugated electron delocalization than protonated polyaniline (H-PANI), indicating higher conductivity. The cyclic voltammetry (CV) measurement shows H-PANI-Ni keeps higher dI/dV values than H-PANI. The charge density difference calculation indicates higher electron delocalization for H-PANI-Ni. The electrochemical impedance spectroscopy shows that H-PANI-Ni presents lower ohm resistance and charge transfer resistance than H-PANI. The calculation result of molecular electrostatic potential (ESP) illustrates that H-APNI-Ni presents more delocalization of charge density distribution than H-APNI. Mulliken population analysis demonstrates the formation of Ni-N coordination to improve structural stability of H-PANI-Ni. HOMO-LUMO gap calculations indicate that H-PANI-Ni presents a lower band gap than H-PANI, indicating more feasible charge transfer. ESP and HOMO-LUMO results are consistent to CV and EIS results about electrical conductivity, proving highly improved capacitance and cycling stability of H-PANI-Ni. Theoretical calculation results keep well in accordance with experimental measurement results. This work provides a new approach to study the promotive effect of a transition metal coordinated conductive polymer.
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